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Title: Theoretical investigation on bridged triarylamine helicenes: UV/visible and circular dichroism spectra
Authors: Spassova, Milena ×
Asselberghs, Inge
Verbiest, Thierry
Clays, Koen
Botek, Edith
Champagne, Benoit #
Issue Date: May-2007
Publisher: Elsevier science bv
Series Title: Chemical Physics Letters vol:439 issue:1-3 pages:213-218
Abstract: The UV/visible and CD spectra of bridged triarylamine helicenes have been simulated using the TDDFT/B3LYP/6-31+G(d) method. They reproduce well the experimental spectra. For M-helicenes, the Cotton effect associated with the lowest-energy transition is negative for the smallest helicenes and becomes positive for the largest one, as a result of the variations of the angle between the electric and magnetic transition dipole moments. Since these species are stable upon oxidation, the UV/visible and CD spectra of their radical cations have been simulated. They show low-energy absorption and CD bands, figuring out enhancement of the first hyperpolarizability. (C) 2007 Elsevier B.V. All rights reserved.
URI: 
ISSN: 0009-2614
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Molecular Imaging and Photonics
× corresponding author
# (joint) last author

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